CID 176472576

2-[[2-carboxy-2-(hydroxymethyl)butoxy]methyl]-2-(hydroxymethyl)butanoic acid

Structural Information

Molecular Formula
C12H22O7
SMILES
CCC(CO)(COCC(CC)(CO)C(=O)O)C(=O)O
InChI
InChI=1S/C12H22O7/c1-3-11(5-13,9(15)16)7-19-8-12(4-2,6-14)10(17)18/h13-14H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
OJCNVJYAJFBRPR-UHFFFAOYSA-N
Compound name
2-[[2-carboxy-2-(hydroxymethyl)butoxy]methyl]-2-(hydroxymethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.13657 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.143846 163.1
[M+Na]+ 301.125788 166.4
[M-H]- 277.129294 157.0
[M+NH4]+ 296.170393 175.9
[M+K]+ 317.099728 165.6
[M+H-H2O]+ 261.133830 158.7
[M+HCOO]- 323.134771 175.7
[M+CH3COO]- 337.150421 190.4
[M+Na-2H]- 299.111236 165.1
[M]+ 278.13602142 165.4
[M]- 278.13711858 165.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.